CHEBI:193326 - 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN
ChEBI ID CHEBI:193326
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H34O7
Net Charge 0
Average Mass 458.551
Monoisotopic Mass 458.23045
InChI InChI=1S/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3/t14?,15?,16-,17+,19+,20?,23+,24-,25+,26?/m1/s1
InChIKey BBSPXZBAZKHYLF-HUBYRZTESA-N
SMILES O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN (CHEBI:193326) is a organic heterotricyclic compound (CHEBI:26979)
1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN (CHEBI:193326) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1R,7S,8S,12S,13S,15R)-7-(uran-3-yl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,19-dione
Manual Xref Database
5140772 ChemSpider
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